[(2R,5S)-5-[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-21-yl]-5-methoxy-4-oxopentan-2-yl] (2S)-2-methoxy-2-phenylacetate

C44H60N2O14 — CID 71712509

About [(2R,5S)-5-[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-21-yl]-5-methoxy-4-oxopentan-2-yl] (2S)-2-methoxy-2-phenylacetate

[(2R,5S)-5-[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-21-yl]-5-methoxy-4-oxopentan-2-yl] (2S)-2-methoxy-2-phenylacetate (PubChem CID 71712509) has the molecular formula C44H60N2O14 and a molecular weight of 840.96 g/mol. Its IUPAC name is [(2R,5S)-5-[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-21-yl]-5-methoxy-4-oxopentan-2-yl] (2S)-2-methoxy-2-phenylacetate.

Molecular Properties

• Compound Name: [(2R,5S)-5-[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-21-yl]-5-methoxy-4-oxopentan-2-yl] (2S)-2-methoxy-2-phenylacetate
• PubChem CID: 71712509
• Molecular Formula: C44H60N2O14
• Molecular Weight: 840.96 g/mol
• Exact Mass: 840.40
• IUPAC Name: [(2R,5S)-5-[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-21-yl]-5-methoxy-4-oxopentan-2-yl] (2S)-2-methoxy-2-phenylacetate
• SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)NC(=C([C@H](OC)C(=O)C[C@@H](C)OC(=O)[C@@H](OC)c3ccccc3)C1=O)C2=O
• InChI: InChI=1S/C44H60N2O14/c1-23-19-29-36(49)34(33(37(50)40(29)57-9)41(58-10)30(47)22-27(5)59-43(52)39(56-8)28-16-12-11-13-17-28)46-42(51)24(2)15-14-18-31(54-6)38(60-44(45)53)26(4)21-25(3)35(48)32(20-23)55-7/h11-13,15-17,21,23,25,27,31-32,35,38-39,41,48H,14,18-20,22H2,1-10H3,(H2,45,53)(H,46,51)/b24-15+,26-21+/t23-,25+,27-,31+,32+,35-,38+,39+,41-/m1/s1
• InChIKey: VYPYPBNEMZGFTE-QMCOFHAVSA-N
• XLogP: 4.30
• TPSA: 225.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.96
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-21-yl]-5-methoxy-4-oxopentan-2-yl] (2S)-2-methoxy-2-phenylacetate?

The IUPAC name of [(2R,5S)-5-[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-21-yl]-5-methoxy-4-oxopentan-2-yl] (2S)-2-methoxy-2-phenylacetate (CID 71712509) is [(2R,5S)-5-[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-21-yl]-5-methoxy-4-oxopentan-2-yl] (2S)-2-methoxy-2-phenylacetate.

What is the SMILES notation for [(2R,5S)-5-[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-21-yl]-5-methoxy-4-oxopentan-2-yl] (2S)-2-methoxy-2-phenylacetate?

The canonical SMILES for [(2R,5S)-5-[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-21-yl]-5-methoxy-4-oxopentan-2-yl] (2S)-2-methoxy-2-phenylacetate is COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)NC(=C([C@H](OC)C(=O)C[C@@H](C)OC(=O)[C@@H](OC)c3ccccc3)C1=O)C2=O.

What is the InChIKey of [(2R,5S)-5-[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-21-yl]-5-methoxy-4-oxopentan-2-yl] (2S)-2-methoxy-2-phenylacetate?

The InChIKey is VYPYPBNEMZGFTE-QMCOFHAVSA-N. The full InChI is InChI=1S/C44H60N2O14/c1-23-19-29-36(49)34(33(37(50)40(29)57-9)41(58-10)30(47)22-27(5)59-43(52)39(56-8)28-16-12-11-13-17-28)46-42(51)24(2)15-14-18-31(54-6)38(60-44(45)53)26(4)21-25(3)35(48)32(20-23)55-7/h11-13,15-17,21,23,25,27,31-32,35,38-39,41,48H,14,18-20,22H2,1-10H3,(H2,45,53)(H,46,51)/b24-15+,26-21+/t23-,25+,27-,31+,32+,35-,38+,39+,41-/m1/s1.

What are the key properties of [(2R,5S)-5-[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-21-yl]-5-methoxy-4-oxopentan-2-yl] (2S)-2-methoxy-2-phenylacetate?

[(2R,5S)-5-[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-21-yl]-5-methoxy-4-oxopentan-2-yl] (2S)-2-methoxy-2-phenylacetate has a molecular weight of 840.96 g/mol, XLogP of 4.30, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-5-[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-21-yl]-5-methoxy-4-oxopentan-2-yl] (2S)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 71712509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).